#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013373.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2013373
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m128
_journal_page_last  m129
_publ_section_title
;
Diaqua(2,2'-bipyridine)malonatomanganese(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Liang Shen'
_chemical_formula_moiety  'C13 H14 Mn N2 O6'
_chemical_formula_sum  'C13 H14 Mn N2 O6'
_chemical_formula_iupac  '[Mn (C3 H2 O4) (C10 H8 N2) (H2 O)2]'
_chemical_formula_weight  349.20
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.834(2)
_cell_length_b  9.408(2)
_cell_length_c  20.532(4)
_cell_angle_alpha  90.00
_cell_angle_beta  97.75(2)
_cell_angle_gamma  90.00
_cell_volume  1499.4(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.547
_diffrn_ambient_temperature  296(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Mn 0.18242(4) 0.41635(4) 0.328984(15) 0.03395(14) Uani d . 1 . . Mn
  O1 0.1359(2) 0.53713(19) 0.23848(7) 0.0452(4) Uani d . 1 . . O
  O2 0.1992(3) 0.6244(2) 0.14481(8) 0.0577(5) Uani d . 1 . . O
  O3 0.4472(2) 0.43297(19) 0.31814(8) 0.0505(4) Uani d . 1 . . O
  O4 0.6497(2) 0.5458(3) 0.27577(11) 0.0861(8) Uani d . 1 . . O
  O5 -0.0881(2) 0.3901(2) 0.33636(10) 0.0518(5) Uani d D 1 . . O
  O6 0.1673(2) 0.1952(2) 0.29776(10) 0.0509(5) Uani d D 1 . . O
  N1 0.1735(3) 0.6162(2) 0.39192(9) 0.0419(5) Uani d . 1 . . N
  N2 0.2592(2) 0.3530(2) 0.43586(9) 0.0408(5) Uani d . 1 . . N
  C1 0.1257(4) 0.7445(3) 0.36856(13) 0.0572(7) Uani d . 1 . . C
  H1 0.1061 0.7571 0.3232 0.069 Uiso calc R 1 . . H
  C2 0.1042(4) 0.8591(3) 0.40821(16) 0.0696(9) Uani d . 1 . . C
  H2 0.0697 0.9469 0.3902 0.084 Uiso calc R 1 . . H
  C3 0.1349(4) 0.8405(3) 0.47485(15) 0.0704(9) Uani d . 1 . . C
  H3 0.1219 0.9160 0.5030 0.085 Uiso calc R 1 . . H
  C4 0.1846(4) 0.7102(3) 0.49965(13) 0.0593(7) Uani d . 1 . . C
  H4 0.2055 0.6963 0.5449 0.071 Uiso calc R 1 . . H
  C5 0.2040(3) 0.5984(2) 0.45720(11) 0.0394(5) Uani d . 1 . . C
  C6 0.2613(3) 0.4555(3) 0.48113(10) 0.0388(5) Uani d . 1 . . C
  C7 0.3198(4) 0.4287(3) 0.54682(12) 0.0578(7) Uani d . 1 . . C
  H7 0.3232 0.5013 0.5777 0.069 Uiso calc R 1 . . H
  C8 0.3725(4) 0.2948(3) 0.56571(13) 0.0702(9) Uani d . 1 . . C
  H8 0.4118 0.2755 0.6096 0.084 Uiso calc R 1 . . H
  C9 0.3670(4) 0.1897(3) 0.51982(15) 0.0717(9) Uani d . 1 . . C
  H9 0.4006 0.0975 0.5319 0.086 Uiso calc R 1 . . H
  C10 0.3108(4) 0.2230(3) 0.45527(13) 0.0590(7) Uani d . 1 . . C
  H10 0.3087 0.1516 0.4238 0.071 Uiso calc R 1 . . H
  C11 0.2343(3) 0.5513(2) 0.19476(11) 0.0391(5) Uani d . 1 . . C
  C12 0.4020(4) 0.4679(4) 0.20319(13) 0.0615(8) Uani d . 1 . . C
  H12A 0.3760 0.3680 0.1956 0.074 Uiso calc R 1 . . H
  H12B 0.4714 0.4989 0.1701 0.074 Uiso calc R 1 . . H
  C13 0.5063(3) 0.4845(3) 0.27045(12) 0.0493(6) Uani d . 1 . . C
  H5A -0.124(3) 0.3108(15) 0.3425(13) 0.053(9) Uiso d D 1 . . H
  H5B -0.167(3) 0.439(3) 0.3190(13) 0.062(9) Uiso d D 1 . . H
  H6A 0.231(3) 0.156(3) 0.2750(13) 0.071(10) Uiso d D 1 . . H
  H6B 0.073(2) 0.156(3) 0.2896(15) 0.083(11) Uiso d D 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Mn 0.0348(2) 0.0395(2) 0.02761(19) -0.00011(15) 0.00448(13) -0.00203(15)
  O1 0.0401(9) 0.0640(11) 0.0321(8) 0.0119(8) 0.0071(7) 0.0093(8)
  O2 0.0779(13) 0.0587(11) 0.0378(10) 0.0101(10) 0.0124(9) 0.0138(8)
  O3 0.0337(8) 0.0704(12) 0.0465(10) -0.0058(8) 0.0027(7) 0.0120(9)
  O4 0.0374(11) 0.1198(19) 0.0992(17) -0.0124(12) 0.0022(10) 0.0655(15)
  O5 0.0355(10) 0.0494(12) 0.0714(13) 0.0032(9) 0.0109(9) 0.0057(10)
  O6 0.0392(10) 0.0502(11) 0.0656(12) -0.0043(9) 0.0153(9) -0.0233(9)
  N1 0.0512(12) 0.0383(11) 0.0351(10) 0.0015(9) 0.0015(9) -0.0021(8)
  N2 0.0480(11) 0.0391(11) 0.0345(10) 0.0000(9) 0.0030(8) 0.0006(9)
  C1 0.0738(19) 0.0442(15) 0.0488(15) 0.0077(14) -0.0088(13) 0.0011(12)
  C2 0.084(2) 0.0421(15) 0.078(2) 0.0154(15) -0.0073(17) -0.0045(15)
  C3 0.090(2) 0.0525(18) 0.068(2) 0.0141(16) 0.0091(17) -0.0224(15)
  C4 0.079(2) 0.0584(18) 0.0418(14) 0.0069(15) 0.0118(13) -0.0115(13)
  C5 0.0419(12) 0.0435(13) 0.0332(12) -0.0008(10) 0.0072(10) -0.0056(10)
  C6 0.0406(12) 0.0462(14) 0.0304(11) -0.0059(10) 0.0081(9) -0.0009(10)
  C7 0.0784(19) 0.0616(18) 0.0323(13) -0.0012(15) 0.0033(12) -0.0002(12)
  C8 0.095(2) 0.074(2) 0.0389(15) -0.0011(18) -0.0034(15) 0.0157(15)
  C9 0.094(2) 0.0554(18) 0.0608(18) 0.0082(17) -0.0074(16) 0.0188(15)
  C10 0.0780(19) 0.0466(16) 0.0492(15) 0.0066(14) -0.0030(14) 0.0005(12)
  C11 0.0452(13) 0.0416(13) 0.0300(11) -0.0010(10) 0.0029(10) -0.0045(10)
  C12 0.0579(17) 0.086(2) 0.0446(14) 0.0178(15) 0.0210(13) 0.0049(14)
  C13 0.0332(13) 0.0615(16) 0.0537(15) 0.0086(12) 0.0072(11) 0.0185(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mn O3 . 2.1215(17) yes
  Mn O5 . 2.1595(19) yes
  Mn O1 . 2.1667(16) yes
  Mn O6 . 2.1757(19) yes
  Mn N2 . 2.2751(19) yes
  Mn N1 . 2.2877(19) yes
  O1 C11 . 1.267(3) yes
  O2 C11 . 1.235(3) yes
  O3 C13 . 1.237(3) yes
  O4 C13 . 1.255(3) yes
  O5 H5A . 0.814(10) ?
  O5 H5B . 0.816(10) ?
  O6 H6A . 0.816(10) ?
  O6 H6B . 0.820(10) ?
  N1 C1 . 1.334(3) ?
  N1 C5 . 1.340(3) ?
  N2 C10 . 1.333(3) ?
  N2 C6 . 1.338(3) ?
  C1 C2 . 1.375(4) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.368(4) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.364(4) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.387(3) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.480(3) ?
  C6 C7 . 1.388(3) ?
  C7 C8 . 1.365(4) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.363(4) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.375(4) ?
  C9 H9 . 0.9300 ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.520(3) ?
  C12 C13 . 1.515(4) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
_cod_database_code 2013373